GENERAL INFO

Title: penthiopyrad_CONF348_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250423
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20F3N3OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1559.37419358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1709 8.3842 7.9791 11.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1590 -130.8021 -154.8395 21.9462 17.2409 7.5458

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Energies

Energy Value Units
SCF Done: -1559.37419358 Eh
Zero-point correction 0.345746 Eh
Thermal correction to Energy 0.370240 Eh
Thermal correction to Enthalpy 0.371184 Eh
Thermal correction to Gibbs Free Energy 0.289408 Eh
Sum of electronic and zero-point Energies -1559.028448 Eh
Sum of electronic and thermal Energies -1559.003953 Eh
Sum of electronic and thermal Enthalpies -1559.003009 Eh
Sum of electronic and thermal Free Energies -1559.084786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1709 8.3842 7.9791 11.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1590 -130.8021 -154.8395 21.9462 17.2409 7.5458

JOB |

Energies

Energy Value Units
SCF Done: -1559.37419358 Eh

Energy Value Units
HF -1559.3741936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1709 8.3842 7.9791 11.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1590 -130.8021 -154.8395 21.9462 17.2409 7.5458

JOB |

Energies

Energy Value Units
SCF Done: -1559.37419358 Eh

Energy Value Units
HF -1559.3741936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1709 8.3842 7.9791 11.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1590 -130.8021 -154.8395 21.9462 17.2409 7.5458

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1559.45899296 Eh

Energy Value Units
HF -1559.458993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1186 8.2274 7.8577 11.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8856 -130.6000 -154.2307 21.5906 16.8253 7.4398

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